MMsINC Database Search


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MMsINC code: MMs00170090

Type: Neutral
Formula: C₂₄H₂₃N₃O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)Nc1cc(ccc1)-c1nc2n(c1)C=CC=C2C

InChI:

InChI=1/C24H23N3O4/c1-15-7-6-10-27-14-19(26-23(15)27)16-8-5-9-18(11-16)25-24(28)17-12-20(29-2)22(31-4)21(13-17)30-3/h5-14H,1-4H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.503 kcal/mol

Physical Properties
Molecular Weight: 417.465 g/mol	logS: -5.14898	SlogP: 4.7158	Reactive groups: 0

Topological Properties
Globularity: 0.0353659	Sterimol/B1: 2.67092	Sterimol/B2: 3.24923	Sterimol/B3: 4.70612
Sterimol/B4: 9.71718	Sterimol/L: 20.0851

Surface and Volume Properties
Accessible surface: 723.16	Positive charged surface: 503.102	Negative charged surface: 220.058	Volume: 403
Hydrophobic surface: 645.926	Hydrophilic surface: 77.234

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.